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Geometry for CH3CHClCH3 (Propane, 2-chloro-) 1A' CS

1910171554
InChI=1S/C3H7Cl/c1-3(2)4/h3H,1-2H3 INChIKey=ULYZAYCEDJDHCC-UHFFFAOYSA-N

HF/aug-cc-pVTZ


Point group is Cs
Atom Internal Principal
x (Å) y (Å) z (Å)   a (Å) b (Å) c (Å)
Cl1 -0.8850 1.0205 0.0000   1.3501 0.0000 -0.0449
C2 0.5666 -0.0719 0.0000   -0.4126 0.0000 0.3949
C3 0.5666 -0.9030 1.2681   -1.0583 1.2681 -0.1284
C4 0.5666 -0.9030 -1.2681   -1.0583 -1.2681 -0.1284
H5 1.4044 0.6068 0.0000   -0.4129 0.0000 1.4731
H6 1.4585 -1.5204 1.2918   -2.0995 1.2918 0.1757
H7 1.4585 -1.5204 -1.2918   -2.0995 -1.2918 0.1757
H8 0.5623 -0.2733 2.1469   -0.5664 2.1469 0.2647
H9 0.5623 -0.2733 -2.1469   -0.5664 -2.1469 0.2647
H10 -0.3000 -1.5506 1.3043   -1.0157 1.3043 -1.2094
H11 -0.3000 -1.5506 -1.3043   -1.0157 -1.3043 -1.2094
Atom - Atom Distances (Å)
  Cl1 C2 C3 C4 H5 H6 H7 H8 H9 H10 H11
Cl1 1.8167 2.7231 2.7231 2.3265 3.6901 3.6901 2.8944 2.8944 2.9418 2.9418
C2 1.8167 1.5162 1.5162 1.0782 2.1360 2.1360 2.1563 2.1563 2.1538 2.1538
C3 2.7231 1.5162 2.5363 2.1423 1.0850 2.7803 1.0811 3.4726 1.0825 2.7907
C4 2.7231 1.5162 2.5363 2.1423 2.7803 1.0850 3.4726 1.0811 2.7907 1.0825
H5 2.3265 1.0782 2.1423 2.1423 2.4893 2.4893 2.4684 2.4684 3.0431 3.0431
H6 3.6901 2.1360 1.0850 2.7803 2.4893 2.5836 1.7577 3.7660 1.7588 3.1358
H7 3.6901 2.1360 2.7803 1.0850 2.4893 2.5836 3.7660 1.7577 3.1358 1.7588
H8 2.8944 2.1563 1.0811 3.4726 2.4684 1.7577 3.7660 4.2937 1.7564 3.7796
H9 2.8944 2.1563 3.4726 1.0811 2.4684 3.7660 1.7577 4.2937 3.7796 1.7564
H10 2.9418 2.1538 1.0825 2.7907 3.0431 1.7588 3.1358 1.7564 3.7796 2.6086
H11 2.9418 2.1538 2.7907 1.0825 3.0431 3.1358 1.7588 3.7796 1.7564 2.6086
Maximum atom distance is 4.2937Å between atoms H8 and H9.
picture of Propane, 2-chloro-
Calculated Bond Angles (degrees) (Ignoring Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
Cl1 C2 C3 109.245 Cl1 C2 C4 109.245
C3 C2 C4 113.520
Calculated Bond Angles (degrees) (Involving Hydrogens)
atom1 atom2 atom3 angle         atom1 atom2 atom3 angle
Cl1 C3 H5 55.596 C2 C3 H6 109.277
C2 C3 H8 111.136 C2 C3 H10 110.846
C2 C4 H7 109.277 C2 C4 H9 111.136
C2 C4 H11 110.846 C3 C2 H5 110.185
C4 C2 H5 110.185 H6 C3 H8 108.484
H6 C3 H10 108.482 H7 C4 H9 108.484
H7 C4 H11 108.482 H8 C3 H10 108.546
H9 C4 H11 108.546

For information on specific bond angles or dihedrals see the geometry comparison page in section Comparisons > Geometry > Bonds, angles.